N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H27N3O3S2 — CID 164810418

IUPACN-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c([S@@](=O)C(C)C)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C22H27N3O3S2/c1-11(2)30(28)18-9-16(20-12(3)23-22(29-20)24-14(5)26)8-17-10-25(21(27)19(17)18)13(4)15-6-7-15/h8-9,11,13,15H,6-7,10H2,1-5H3,(H,23,24,26)/t13-,30-/m0/s1
InChIKeyPKZZYBWSAJZAIM-FZPQWHJUSA-N
MW445.61 g/mol
LogP4.35
Rot. Bonds6

About N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 164810418) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID164810418
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c([S@@](=O)C(C)C)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C22H27N3O3S2/c1-11(2)30(28)18-9-16(20-12(3)23-22(29-20)24-14(5)26)8-17-10-25(21(27)19(17)18)13(4)15-6-7-15/h8-9,11,13,15H,6-7,10H2,1-5H3,(H,23,24,26)/t13-,30-/m0/s1
InChIKeyPKZZYBWSAJZAIM-FZPQWHJUSA-N
XLogP4.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 164810418) is N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c([S@@](=O)C(C)C)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is PKZZYBWSAJZAIM-FZPQWHJUSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-11(2)30(28)18-9-16(20-12(3)23-22(29-20)24-14(5)26)8-17-10-25(21(27)19(17)18)13(4)15-6-7-15/h8-9,11,13,15H,6-7,10H2,1-5H3,(H,23,24,26)/t13-,30-/m0/s1.
What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).